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Summary Geometry Related PDB entries

28F

Summary

Name:	1-ethyl-3-{6-(pyrimidin-5-yl)-5-[(3R)-tetrahydrofuran-3-ylmethoxy][1,3]thiazolo[5,4-b]pyridin-2-yl}urea
Formula:	C18 H20 N6 O3 S
Formal charge:	0
Formula weight:	400.455 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-ethyl-3-{6-(pyrimidin-5-yl)-5-[(3R)-tetrahydrofuran-3-ylmethoxy][1,3]thiazolo[5,4-b]pyridin-2-yl}urea
OpenEye OEToolkits	1.7.6	1-ethyl-3-[5-[[(3R)-oxolan-3-yl]methoxy]-6-pyrimidin-5-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NCC)Nc1nc2cc(c(nc2s1)OCC3CCOC3)c4cncnc4
InChI	InChI	1.03	InChI=1S/C18H20N6O3S/c1-2-21-17(25)24-18-22-14-5-13(12-6-19-10-20-7-12)15(23-16(14)28-18)27-9-11-3-4-26-8-11/h5-7,10-11H,2-4,8-9H2,1H3,(H2,21,22,24,25)/t11-/m1/s1
InChIKey	InChI	1.03	GVEJQEIIQCQRCC-LLVKDONJSA-N
SMILES_CANONICAL	CACTVS	3.385	CCNC(=O)Nc1sc2nc(OC[C@@H]3CCOC3)c(cc2n1)c4cncnc4
SMILES	CACTVS	3.385	CCNC(=O)Nc1sc2nc(OC[CH]3CCOC3)c(cc2n1)c4cncnc4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CCNC(=O)Nc1nc2cc(c(nc2s1)OC[C@@H]3CCOC3)c4cncnc4
SMILES	OpenEye OEToolkits	1.7.6	CCNC(=O)Nc1nc2cc(c(nc2s1)OCC3CCOC3)c4cncnc4

222415

數據於2024-07-10公開中

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